5-N-(2-chloro-4-methoxyphenyl)-6-ethyl-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine

C21H28ClN5O — CID 54754516

IUPAC5-N-(2-chloro-4-methoxyphenyl)-6-ethyl-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCCCN(CCC)c1c(CC)c(Nc2ccc(OC)cc2Cl)nc2ccnn12
InChIInChI=1S/C21H28ClN5O/c1-5-12-26(13-6-2)21-16(7-3)20(25-19-10-11-23-27(19)21)24-18-9-8-15(28-4)14-17(18)22/h8-11,14H,5-7,12-13H2,1-4H3,(H,24,25)
InChIKeySPPKGJMZQQTJDS-UHFFFAOYSA-N
MW401.94 g/mol
LogP5.32
Rot. Bonds9

About 5-N-(2-chloro-4-methoxyphenyl)-6-ethyl-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine

5-N-(2-chloro-4-methoxyphenyl)-6-ethyl-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine (PubChem CID 54754516) has the molecular formula C21H28ClN5O and a molecular weight of 401.94 g/mol. Its IUPAC name is 5-N-(2-chloro-4-methoxyphenyl)-6-ethyl-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name5-N-(2-chloro-4-methoxyphenyl)-6-ethyl-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine
PubChem CID54754516
Molecular FormulaC21H28ClN5O
Molecular Weight401.94 g/mol
Exact Mass401.20
IUPAC Name5-N-(2-chloro-4-methoxyphenyl)-6-ethyl-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCCCN(CCC)c1c(CC)c(Nc2ccc(OC)cc2Cl)nc2ccnn12
InChIInChI=1S/C21H28ClN5O/c1-5-12-26(13-6-2)21-16(7-3)20(25-19-10-11-23-27(19)21)24-18-9-8-15(28-4)14-17(18)22/h8-11,14H,5-7,12-13H2,1-4H3,(H,24,25)
InChIKeySPPKGJMZQQTJDS-UHFFFAOYSA-N
XLogP5.32
TPSA54.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.94
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-N-(2-chloro-4-methoxyphenyl)-6-ethyl-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
The IUPAC name of 5-N-(2-chloro-4-methoxyphenyl)-6-ethyl-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine (CID 54754516) is 5-N-(2-chloro-4-methoxyphenyl)-6-ethyl-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine.
What is the SMILES notation for 5-N-(2-chloro-4-methoxyphenyl)-6-ethyl-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
The canonical SMILES for 5-N-(2-chloro-4-methoxyphenyl)-6-ethyl-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine is CCCN(CCC)c1c(CC)c(Nc2ccc(OC)cc2Cl)nc2ccnn12.
What is the InChIKey of 5-N-(2-chloro-4-methoxyphenyl)-6-ethyl-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
The InChIKey is SPPKGJMZQQTJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O/c1-5-12-26(13-6-2)21-16(7-3)20(25-19-10-11-23-27(19)21)24-18-9-8-15(28-4)14-17(18)22/h8-11,14H,5-7,12-13H2,1-4H3,(H,24,25).
What are the key properties of 5-N-(2-chloro-4-methoxyphenyl)-6-ethyl-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
5-N-(2-chloro-4-methoxyphenyl)-6-ethyl-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine has a molecular weight of 401.94 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2-chloro-4-methoxyphenyl)-6-ethyl-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine is sourced from PubChem (CID 54754516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).